In biological systems, first-principles simulations are beginning to be applied to photochemistry and photophysics. The prerequisites for studying such excited state phenomena in large systems are outlined in this analysis. In general, a quantum mechanical explanation of the electronic structure is combined with molecular dynamics simulations to explain the motion of the atoms in the quantum-mechanical potential region. Bonds can be formed and broken in this manner, simulating chemical reactions. The emphasis of the review is on first-principles molecular dynamics applications to photoactive proteins.

Author (s) Details

Shaila C. Rössle
Leibniz Supercomputing Centre (LRZ) of the Bavarian Academy of Sciences and Humanities, Boltzmannstraße 1, 85748 Garching, Germany.

Irmgard Frank
Institut für Physikalische Chemie und Elektrochemie, Callinstr. 3A, 30167 Hannover, Germany.

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